Molecule

ID:116349

General Information
Structure
Molecular Formula
C₁₃H₁₁ClN₂OS
Molecular Mass
278.75724
Exact Mass
278.02806166
Charge
0
InChI
InChI=1S/C13H11ClN2OS/c1-8-4-5-10(14)12-11(8)16-13(18-12)15-7-9-3-2-6-17-9/h2-6H,7H2,1H3,(H,15,16)
InChIKey
XGUWPAUQQYDUQD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c2c1nc(s2)NCc1ccco1)Cl
Isomeric Smiles
c12c(nc(s1)NCc1occc1)c(ccc2Cl)C
Calculated Properties
JChem
Acid pKa
14.018122
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1692243
LogD (pH = 7.4)
4.1726418
Log P
4.1726856
Molar Refractivity
73.6453
Polarizability
28.699871
Polar Surface Area
38.06
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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